REMARK Name = BDB001090 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.404 -0.447 -2.071 0.00 0.00 +0.037 A ATOM 2 C LIG 1 -1.767 -0.467 -0.718 0.00 0.00 +0.016 A ATOM 3 C LIG 1 -2.974 0.115 -0.305 0.00 0.00 -0.043 A ATOM 4 C LIG 1 -3.807 0.700 -1.269 0.00 0.00 +0.004 A ATOM 5 C LIG 1 -3.455 0.691 -2.621 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -2.256 0.110 -3.026 0.00 0.00 +0.013 A ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.694 0.692 -0.100 0.00 0.00 +0.256 C ATOM 8 N LIG 1 3.665 0.274 -0.946 0.00 0.00 -0.295 N ATOM 9 C LIG 1 2.605 1.232 -1.292 0.00 0.00 +0.127 C ATOM 10 C LIG 1 1.202 0.618 -1.177 0.00 0.00 +0.127 C ATOM 11 N LIG 1 1.060 -0.623 -1.955 0.00 0.00 -0.295 N ATOM 12 C LIG 1 -0.135 -1.061 -2.520 0.00 0.00 +0.247 C ATOM 13 O LIG 1 -0.187 -1.937 -3.381 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 2.298 -1.280 -2.372 0.00 0.00 +0.127 C ATOM 15 C LIG 1 3.419 -1.123 -1.337 0.00 0.00 +0.127 C ATOM 16 O LIG 1 4.704 1.841 0.350 0.00 0.00 -0.272 OA BRANCH 7 18 ATOM 17 C LIG 1 6.840 -0.460 -0.899 0.00 0.00 +0.062 C ATOM 18 C LIG 1 5.826 -0.320 0.240 0.00 0.00 +0.256 C BRANCH 18 19 ATOM 19 O LIG 1 6.432 -0.205 1.527 0.00 0.00 -0.480 OA BRANCH 19 20 ATOM 20 C LIG 1 7.420 0.691 1.803 0.00 0.00 +0.122 A ATOM 21 C LIG 1 8.215 0.349 2.902 0.00 0.00 +0.045 A ATOM 22 C LIG 1 9.267 1.171 3.311 0.00 0.00 +0.004 A ATOM 23 C LIG 1 9.526 2.354 2.626 0.00 0.00 +0.000 A ATOM 24 C LIG 1 8.727 2.712 1.543 0.00 0.00 +0.004 A ATOM 25 C LIG 1 7.675 1.885 1.136 0.00 0.00 +0.045 A ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 7 18 ENDBRANCH 1 12 BRANCH 3 26 ATOM 26 C LIG 1 -3.379 0.095 1.153 0.00 0.00 +0.076 C BRANCH 26 27 ATOM 27 C LIG 1 -4.536 -0.869 1.437 0.00 0.00 +0.233 C BRANCH 27 28 ATOM 28 O LIG 1 -5.773 -0.220 1.131 0.00 0.00 -0.491 OA BRANCH 28 29 ATOM 29 C LIG 1 -6.919 -0.966 1.170 0.00 0.00 +0.133 A ATOM 30 C LIG 1 -8.100 -0.355 0.713 0.00 0.00 +0.078 A ATOM 31 C LIG 1 -9.323 -1.044 0.752 0.00 0.00 +0.017 A ATOM 32 C LIG 1 -9.377 -2.343 1.251 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -8.214 -2.953 1.713 0.00 0.00 +0.004 A ATOM 34 C LIG 1 -6.993 -2.270 1.675 0.00 0.00 +0.046 A BRANCH 30 35 ATOM 35 C LIG 1 -8.091 1.024 0.163 0.00 0.00 +0.245 C ATOM 36 O LIG 1 -7.304 1.398 -0.695 0.00 0.00 -0.270 OA ATOM 37 N LIG 1 -9.040 1.870 0.672 0.00 0.00 -0.325 N ATOM 38 H LIG 1 -8.964 2.841 0.397 0.00 0.00 +0.145 HD ATOM 39 H LIG 1 -9.536 1.655 1.525 0.00 0.00 +0.145 HD ENDBRANCH 30 35 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 3 26 TORSDOF 9